1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol

C10H15F2N5O3 — CID 86679986

IUPAC1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(O)C1
InChIInChI=1S/C10H15F2N5O3/c11-9(12)6-16-10(8(4-14-16)17(19)20)15-2-1-13-3-7(18)5-15/h4,7,9,13,18H,1-3,5-6H2
InChIKeyGNGXOGUELRVZID-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.17
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol

1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol (PubChem CID 86679986) has the molecular formula C10H15F2N5O3 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol
PubChem CID86679986
Molecular FormulaC10H15F2N5O3
Molecular Weight291.26 g/mol
Exact Mass291.11
IUPAC Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(O)C1
InChIInChI=1S/C10H15F2N5O3/c11-9(12)6-16-10(8(4-14-16)17(19)20)15-2-1-13-3-7(18)5-15/h4,7,9,13,18H,1-3,5-6H2
InChIKeyGNGXOGUELRVZID-UHFFFAOYSA-N
XLogP-0.17
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol (CID 86679986) is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol is O=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(O)C1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol?
The InChIKey is GNGXOGUELRVZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N5O3/c11-9(12)6-16-10(8(4-14-16)17(19)20)15-2-1-13-3-7(18)5-15/h4,7,9,13,18H,1-3,5-6H2.
What are the key properties of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol?
1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol has a molecular weight of 291.26 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol is sourced from PubChem (CID 86679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).